2-[[2,5-bis(trifluoromethyl)phenyl]-methoxymethyl]-3-hydroxy-2,3-dihydroinden-1-one

C19H14F6O3 — CID 172578585

IUPAC2-[[2,5-bis(trifluoromethyl)phenyl]-methoxymethyl]-3-hydroxy-2,3-dihydroinden-1-one
SMILESCOC(c1cc(C(F)(F)F)ccc1C(F)(F)F)C1C(=O)c2ccccc2C1O
InChIInChI=1S/C19H14F6O3/c1-28-17(14-15(26)10-4-2-3-5-11(10)16(14)27)12-8-9(18(20,21)22)6-7-13(12)19(23,24)25/h2-8,14-15,17,26H,1H3
InChIKeyHBKSSBGZXBXQAX-UHFFFAOYSA-N
MW404.31 g/mol
LogP4.96
Rot. Bonds3

About 2-[[2,5-bis(trifluoromethyl)phenyl]-methoxymethyl]-3-hydroxy-2,3-dihydroinden-1-one

2-[[2,5-bis(trifluoromethyl)phenyl]-methoxymethyl]-3-hydroxy-2,3-dihydroinden-1-one (PubChem CID 172578585) has the molecular formula C19H14F6O3 and a molecular weight of 404.31 g/mol. Its IUPAC name is 2-[[2,5-bis(trifluoromethyl)phenyl]-methoxymethyl]-3-hydroxy-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name2-[[2,5-bis(trifluoromethyl)phenyl]-methoxymethyl]-3-hydroxy-2,3-dihydroinden-1-one
PubChem CID172578585
Molecular FormulaC19H14F6O3
Molecular Weight404.31 g/mol
Exact Mass404.08
IUPAC Name2-[[2,5-bis(trifluoromethyl)phenyl]-methoxymethyl]-3-hydroxy-2,3-dihydroinden-1-one
SMILESCOC(c1cc(C(F)(F)F)ccc1C(F)(F)F)C1C(=O)c2ccccc2C1O
InChIInChI=1S/C19H14F6O3/c1-28-17(14-15(26)10-4-2-3-5-11(10)16(14)27)12-8-9(18(20,21)22)6-7-13(12)19(23,24)25/h2-8,14-15,17,26H,1H3
InChIKeyHBKSSBGZXBXQAX-UHFFFAOYSA-N
XLogP4.96
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.31
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[2,5-bis(trifluoromethyl)phenyl]-methoxymethyl]-3-hydroxy-2,3-dihydroinden-1-one?
The IUPAC name of 2-[[2,5-bis(trifluoromethyl)phenyl]-methoxymethyl]-3-hydroxy-2,3-dihydroinden-1-one (CID 172578585) is 2-[[2,5-bis(trifluoromethyl)phenyl]-methoxymethyl]-3-hydroxy-2,3-dihydroinden-1-one.
What is the SMILES notation for 2-[[2,5-bis(trifluoromethyl)phenyl]-methoxymethyl]-3-hydroxy-2,3-dihydroinden-1-one?
The canonical SMILES for 2-[[2,5-bis(trifluoromethyl)phenyl]-methoxymethyl]-3-hydroxy-2,3-dihydroinden-1-one is COC(c1cc(C(F)(F)F)ccc1C(F)(F)F)C1C(=O)c2ccccc2C1O.
What is the InChIKey of 2-[[2,5-bis(trifluoromethyl)phenyl]-methoxymethyl]-3-hydroxy-2,3-dihydroinden-1-one?
The InChIKey is HBKSSBGZXBXQAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F6O3/c1-28-17(14-15(26)10-4-2-3-5-11(10)16(14)27)12-8-9(18(20,21)22)6-7-13(12)19(23,24)25/h2-8,14-15,17,26H,1H3.
What are the key properties of 2-[[2,5-bis(trifluoromethyl)phenyl]-methoxymethyl]-3-hydroxy-2,3-dihydroinden-1-one?
2-[[2,5-bis(trifluoromethyl)phenyl]-methoxymethyl]-3-hydroxy-2,3-dihydroinden-1-one has a molecular weight of 404.31 g/mol, XLogP of 4.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,5-bis(trifluoromethyl)phenyl]-methoxymethyl]-3-hydroxy-2,3-dihydroinden-1-one is sourced from PubChem (CID 172578585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).